Predicting synthesizable multi-functional edge reconstructions in two-dimensional transition metal dichalcogenides

Two dimentional transition metal dichalcogenides have attracted great interest due to their exceptional properties, especially at the edges. Recently, more complex edge reconstructions were discovered experimentally. This poses intriguing questions: what is the whole family of synthesizable reconstructed edges and what are they good for? Here, we develop a high-throughput ab initio based computational approach to shed light on this. Using MoS₂ as a model, we screened hundreds of edge configurations, leading to predictions of new reconstructions with record thermodynamic stability in addition to the discovered ones. We find that the reconstructed edges can be optimized as catalysts for a wide range of reactions and suited for applications in information storage, spintronics, and topologically protected dissipationless transport from their exhibited wide distribution of work function, half-metallicity, magnetic variations, and intriguing topologically protected edge-states.^1,2 Our work reveals the existence of a wide family of synthesizable, reconstructed edges, thereby opening a new field of intrinsic edge engineering of 2D materials as multifunctional materials.
1. JMCA, 2019, 7, 18357.
2. Nat. Commun. under review.